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Fragment-Based Discovery of Non-bisphosphonate Binders of Trypanosoma brucei Farnesyl Pyrophosphate Synthase.
ChemBioChem ( IF 3.2 ) Pub Date : 2020-06-14 , DOI: 10.1002/cbic.202000246
Lena Münzker 1 , Joy Kristin Petrick 1 , Christian Schleberger 1 , Damien Clavel 2 , Irina Cornaciu 2, 3 , Rainer Wilcken 1 , José A Márquez 2, 3 , Gerhard Klebe 4 , Andreas Marzinzik 1 , Wolfgang Jahnke 1
Affiliation  

Hop to it: Targeting T. brucei farnesyl pyrophosphate synthase by NMR and crystallographic fragment screening identified ligands for an allosteric binding pocket, non‐bisphosphonate active‐site binders and fragment binders in additional binding sites. SAR studies by catalogue and medicinal chemistry follow‐up revealed examples of “pocket hopping”.
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中文翻译:

布鲁氏锥虫法尼基焦磷酸合酶的非双膦酸酯结合物的基于片段的发现。

尽力而为:通过NMR靶向布鲁氏法氏法呢基焦磷酸合酶并进行晶体学片段筛选,确定了变构结合口袋的配体,非双膦酸酯活性位点结合剂和其他结合位点的片段结合剂。通过目录和药物化学随访进行的SAR研究显示了“口袋跳频”的例子。
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更新日期:2020-06-14
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